GENERAL INFO

Title: 000000733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 5 O 20 P 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3873.52073654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0427 -4.6874 -2.9211 12.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.7566 -269.8446 -268.2223 22.1028 0.9221 -6.1364

JOB |

Energies

Energy Value Units
SCF Done: -3873.52062771 Eh
Zero-point correction 0.357793 Eh
Thermal correction to Energy 0.400476 Eh
Thermal correction to Enthalpy 0.401421 Eh
Thermal correction to Gibbs Free Energy 0.280675 Eh
Sum of electronic and zero-point Energies -3873.162834 Eh
Sum of electronic and thermal Energies -3873.120151 Eh
Sum of electronic and thermal Enthalpies -3873.119207 Eh
Sum of electronic and thermal Free Energies -3873.239953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2103 1.8264 -4.8405 12.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.2609 -261.2377 -270.4291 2.1989 -10.4320 3.0217

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